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ID: ALA4483751
Max Phase: Preclinical
Molecular Formula: C18H26BrIN2O
Molecular Weight: 366.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[N+]1(C)CCCCC12CCN(C(=O)c1cccc(Br)c1)CC2.[I-]
Standard InChI: InChI=1S/C18H26BrN2O.HI/c1-21(2)13-4-3-8-18(21)9-11-20(12-10-18)17(22)15-6-5-7-16(19)14-15;/h5-7,14H,3-4,8-13H2,1-2H3;1H/q+1;/p-1
Standard InChI Key: CAJNHWRSOJRCFY-UHFFFAOYSA-M
Associated Targets(Human)
N-lysine methyltransferase SETD8 202 Activities
Histone-lysine N-methyltransferase SETD2 119 Activities
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Histone-lysine N-methyltransferase EZH2 2012 Activities
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Histone-lysine N-methyltransferase PRDM9 46 Activities
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Histone-lysine N-methyltransferase SUV39H1 101 Activities
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Histone-lysine N-methyltransferase SUV39H2 524 Activities
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Histone-lysine N-methyltransferase SETDB1 88 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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Histone-lysine N-methyltransferase MLL3 36 Activities
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Histone-lysine N-methyltransferase, H3 lysine-36 and H4 lysine-20 specific 52 Activities
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Histone-lysine N-methyltransferase NSD2 803 Activities
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Histone-lysine N-methyltransferase NSD3 55 Activities
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Histone-lysine N-methyltransferase, H3 lysine-79 specific 648 Activities
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Histone-lysine N-methyltransferase ASH1L 468 Activities
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Protein-arginine N-methyltransferase 1 867 Activities
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Protein arginine N-methyltransferase 5 1273 Activities
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Protein arginine N-methyltransferase 6 321 Activities
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Protein arginine N-methyltransferase 7 86 Activities
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Protein arginine N-methyltransferase 8 122 Activities
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Protein N-lysine methyltransferase METTL21A 29 Activities
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Protein-lysine methyltransferase METTL21D 26 Activities
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Histone-lysine N-methyltransferase SUV420H1 49 Activities
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Histone-lysine N-methyltransferase SUV420H2 49 Activities
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Histone-lysine N-methyltransferase SMYD3 260 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 366.32 | Molecular Weight (Monoisotopic): 365.1223 | AlogP: 3.68 | #Rotatable Bonds: 1 |
| Polar Surface Area: 20.31 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -1.32 | CX LogD: -1.32 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.69 | Np Likeness Score: -0.60 |
References
| 1. Zhou H, Che X, Bao G, Wang N, Peng L, Barnash KD, Frye SV, James LI, Bai X.. (2016) Design, synthesis, and protein methyltransferase activity of a unique set of constrained amine containing compounds., 26 (18): [PMID:27528434] [10.1016/j.bmcl.2016.08.004] |
Source
Source(1):